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CHEMBRIDGE-ZINC02831027

 MMsINC code: MMs00721977
Type: Neutral
Formula: C16H17BrN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(NC(=O)CCCC)ccc1
InChI:   InChI=1/C16H17BrN2O3/c1-2-3-7-15(20)18-11-5-4-6-12(10-11)19-16(21)13-8-9-14(17)22-13/h4-6,8-10H,2-3,7H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=56.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.227 g/mol  logS: -5.94975  SlogP: 4.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184828  Sterimol/B1: 2.57264  Sterimol/B2: 3.31746  Sterimol/B3: 4.72499
  Sterimol/B4: 8.37262  Sterimol/L: 17.7734 
 
 Surface and Volume Properties
  Accessible surface: 610.583  Positive charged surface: 335.805  Negative charged surface: 274.779  Volume: 307.625
  Hydrophobic surface: 492.588  Hydrophilic surface: 117.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.